USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -10:sc= -2.25 USER MOD Set 1.2: A 18 CYS SG : rot -164:sc= 0.683 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0656) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.14 K(o=-10,f=-12) USER MOD Set 1.5: A 32 GLN : amide:sc= 0 X(o=-10,f=-10) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -7.47! C(o=-10!,f=-14!) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0979) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00575 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= -0.0508 (180deg=-0.324) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.11 K(o=-1.1,f=-4!) USER MOD Single : A 29 HIS : no HD1:sc= -0.242 X(o=-0.24,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.325 13.289 -0.579 1.00 0.00 N ATOM 103 CA LYS A 11 -3.071 12.699 -0.125 1.00 0.00 C ATOM 104 C LYS A 11 -2.349 12.005 -1.276 1.00 0.00 C ATOM 105 O LYS A 11 -2.966 11.406 -2.157 1.00 0.00 O ATOM 106 CB LYS A 11 -3.333 11.698 1.002 1.00 0.00 C ATOM 107 CG LYS A 11 -4.225 12.244 2.104 1.00 0.00 C ATOM 108 CD LYS A 11 -3.423 13.011 3.142 1.00 0.00 C ATOM 109 CE LYS A 11 -2.729 12.072 4.117 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.690 11.461 5.077 1.00 0.00 N ATOM 0 HA LYS A 11 -2.436 13.501 0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.794 10.804 0.583 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.380 11.393 1.435 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.981 12.899 1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.754 11.422 2.586 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.680 13.632 2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.084 13.683 3.690 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.219 11.284 3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.964 12.620 4.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.165 11.009 5.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.311 12.200 5.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.265 10.747 4.586 1.00 0.00 H new ATOM 124 N PRO A 12 -1.010 12.086 -1.270 1.00 0.00 N ATOM 125 CA PRO A 12 -0.175 11.470 -2.306 1.00 0.00 C ATOM 126 C PRO A 12 -0.181 9.948 -2.226 1.00 0.00 C ATOM 127 O PRO A 12 -1.040 9.354 -1.573 1.00 0.00 O ATOM 128 CB PRO A 12 1.223 12.016 -2.004 1.00 0.00 C ATOM 129 CG PRO A 12 1.198 12.343 -0.551 1.00 0.00 C ATOM 130 CD PRO A 12 -0.208 12.784 -0.251 1.00 0.00 C ATOM 0 HA PRO A 12 -0.532 11.703 -3.309 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.993 11.279 -2.230 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.441 12.899 -2.605 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.471 11.475 0.049 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.913 13.131 -0.316 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.510 12.505 0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.315 13.866 -0.328 1.00 0.00 H new ATOM 138 N TYR A 13 0.781 9.321 -2.894 1.00 0.00 N ATOM 139 CA TYR A 13 0.884 7.867 -2.901 1.00 0.00 C ATOM 140 C TYR A 13 -0.497 7.222 -2.976 1.00 0.00 C ATOM 141 O TYR A 13 -0.853 6.393 -2.140 1.00 0.00 O ATOM 142 CB TYR A 13 1.618 7.381 -1.649 1.00 0.00 C ATOM 143 CG TYR A 13 3.015 7.942 -1.510 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.243 9.133 -0.832 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.108 7.281 -2.057 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.518 9.650 -0.704 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.386 7.789 -1.932 1.00 0.00 C ATOM 148 CZ TYR A 13 5.586 8.974 -1.255 1.00 0.00 C ATOM 149 OH TYR A 13 6.858 9.484 -1.128 1.00 0.00 O ATOM 0 H TYR A 13 1.501 9.797 -3.438 1.00 0.00 H new ATOM 0 HA TYR A 13 1.451 7.573 -3.785 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.037 7.654 -0.768 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.673 6.293 -1.670 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.409 9.664 -0.397 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.955 6.354 -2.589 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.677 10.578 -0.175 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.224 7.261 -2.362 1.00 0.00 H new ATOM 0 HH TYR A 13 7.496 8.886 -1.571 1.00 0.00 H new ATOM 159 N GLU A 14 -1.269 7.611 -3.986 1.00 0.00 N ATOM 160 CA GLU A 14 -2.611 7.072 -4.172 1.00 0.00 C ATOM 161 C GLU A 14 -2.555 5.654 -4.734 1.00 0.00 C ATOM 162 O GLU A 14 -2.037 5.428 -5.828 1.00 0.00 O ATOM 163 CB GLU A 14 -3.421 7.971 -5.107 1.00 0.00 C ATOM 164 CG GLU A 14 -4.921 7.894 -4.878 1.00 0.00 C ATOM 165 CD GLU A 14 -5.706 8.750 -5.853 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.279 8.861 -7.022 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.746 9.309 -5.447 1.00 0.00 O ATOM 0 H GLU A 14 -0.988 8.297 -4.687 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.099 7.039 -3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.095 9.003 -4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.205 7.696 -6.139 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.245 6.857 -4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.146 8.211 -3.860 1.00 0.00 H new ATOM 174 N CYS A 15 -3.091 4.702 -3.977 1.00 0.00 N ATOM 175 CA CYS A 15 -3.102 3.306 -4.397 1.00 0.00 C ATOM 176 C CYS A 15 -3.824 3.145 -5.731 1.00 0.00 C ATOM 177 O CYS A 15 -5.008 3.460 -5.850 1.00 0.00 O ATOM 178 CB CYS A 15 -3.774 2.437 -3.332 1.00 0.00 C ATOM 179 SG CYS A 15 -3.549 0.647 -3.583 1.00 0.00 S ATOM 0 H CYS A 15 -3.524 4.872 -3.069 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.069 2.982 -4.522 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.378 2.709 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.841 2.660 -3.317 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.027 0.435 -4.755 1.00 0.00 H new ATOM 184 N SER A 16 -3.102 2.652 -6.733 1.00 0.00 N ATOM 185 CA SER A 16 -3.673 2.453 -8.060 1.00 0.00 C ATOM 186 C SER A 16 -4.401 1.115 -8.142 1.00 0.00 C ATOM 187 O SER A 16 -4.405 0.461 -9.186 1.00 0.00 O ATOM 188 CB SER A 16 -2.576 2.515 -9.124 1.00 0.00 C ATOM 189 OG SER A 16 -2.188 3.855 -9.379 1.00 0.00 O ATOM 0 H SER A 16 -2.121 2.383 -6.651 1.00 0.00 H new ATOM 0 HA SER A 16 -4.393 3.251 -8.243 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.711 1.939 -8.794 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.932 2.055 -10.045 1.00 0.00 H new ATOM 0 HG SER A 16 -1.485 3.868 -10.061 1.00 0.00 H new ATOM 195 N ASP A 17 -5.016 0.714 -7.035 1.00 0.00 N ATOM 196 CA ASP A 17 -5.750 -0.545 -6.981 1.00 0.00 C ATOM 197 C ASP A 17 -7.157 -0.332 -6.432 1.00 0.00 C ATOM 198 O ASP A 17 -8.122 -0.917 -6.924 1.00 0.00 O ATOM 199 CB ASP A 17 -5.000 -1.559 -6.115 1.00 0.00 C ATOM 200 CG ASP A 17 -4.038 -2.409 -6.922 1.00 0.00 C ATOM 201 OD1 ASP A 17 -4.497 -3.111 -7.847 1.00 0.00 O ATOM 202 OD2 ASP A 17 -2.825 -2.373 -6.628 1.00 0.00 O ATOM 0 H ASP A 17 -5.021 1.243 -6.163 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.831 -0.933 -7.996 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.449 -1.031 -5.337 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.719 -2.206 -5.613 1.00 0.00 H new ATOM 207 N CYS A 18 -7.266 0.510 -5.410 1.00 0.00 N ATOM 208 CA CYS A 18 -8.555 0.800 -4.793 1.00 0.00 C ATOM 209 C CYS A 18 -8.802 2.305 -4.731 1.00 0.00 C ATOM 210 O CYS A 18 -9.869 2.786 -5.110 1.00 0.00 O ATOM 211 CB CYS A 18 -8.615 0.205 -3.385 1.00 0.00 C ATOM 212 SG CYS A 18 -7.269 0.753 -2.287 1.00 0.00 S ATOM 0 H CYS A 18 -6.477 1.003 -4.992 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.334 0.346 -5.406 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.570 0.469 -2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.588 -0.882 -3.460 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.200 -0.037 -1.257 1.00 0.00 H new ATOM 217 N GLY A 19 -7.805 3.044 -4.252 1.00 0.00 N ATOM 218 CA GLY A 19 -7.933 4.486 -4.150 1.00 0.00 C ATOM 219 C GLY A 19 -7.303 5.036 -2.886 1.00 0.00 C ATOM 220 O GLY A 19 -6.989 6.224 -2.805 1.00 0.00 O ATOM 0 H GLY A 19 -6.911 2.669 -3.933 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.465 4.951 -5.018 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.989 4.757 -4.174 1.00 0.00 H new ATOM 224 N LYS A 20 -7.117 4.171 -1.894 1.00 0.00 N ATOM 225 CA LYS A 20 -6.521 4.576 -0.627 1.00 0.00 C ATOM 226 C LYS A 20 -5.165 5.238 -0.851 1.00 0.00 C ATOM 227 O LYS A 20 -4.255 4.635 -1.420 1.00 0.00 O ATOM 228 CB LYS A 20 -6.362 3.365 0.295 1.00 0.00 C ATOM 229 CG LYS A 20 -7.568 3.116 1.184 1.00 0.00 C ATOM 230 CD LYS A 20 -7.725 1.640 1.511 1.00 0.00 C ATOM 231 CE LYS A 20 -9.175 1.284 1.800 1.00 0.00 C ATOM 232 NZ LYS A 20 -9.995 1.244 0.558 1.00 0.00 N ATOM 0 H LYS A 20 -7.371 3.184 -1.944 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.186 5.300 -0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.179 2.478 -0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.482 3.509 0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.464 3.685 2.108 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.468 3.477 0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.362 1.041 0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.109 1.390 2.375 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.219 0.314 2.295 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.597 2.014 2.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.915 0.805 0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.143 2.212 0.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.500 0.686 -0.167 1.00 0.00 H new ATOM 246 N SER A 21 -5.037 6.482 -0.399 1.00 0.00 N ATOM 247 CA SER A 21 -3.793 7.227 -0.552 1.00 0.00 C ATOM 248 C SER A 21 -3.067 7.352 0.784 1.00 0.00 C ATOM 249 O SER A 21 -3.643 7.103 1.843 1.00 0.00 O ATOM 250 CB SER A 21 -4.074 8.617 -1.126 1.00 0.00 C ATOM 251 OG SER A 21 -5.354 9.081 -0.734 1.00 0.00 O ATOM 0 H SER A 21 -5.780 6.995 0.076 1.00 0.00 H new ATOM 0 HA SER A 21 -3.152 6.679 -1.243 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.310 9.316 -0.785 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.013 8.584 -2.214 1.00 0.00 H new ATOM 0 HG SER A 21 -5.509 9.972 -1.112 1.00 0.00 H new ATOM 257 N PHE A 22 -1.797 7.740 0.725 1.00 0.00 N ATOM 258 CA PHE A 22 -0.990 7.898 1.930 1.00 0.00 C ATOM 259 C PHE A 22 0.020 9.029 1.763 1.00 0.00 C ATOM 260 O PHE A 22 0.116 9.638 0.697 1.00 0.00 O ATOM 261 CB PHE A 22 -0.262 6.592 2.256 1.00 0.00 C ATOM 262 CG PHE A 22 -1.174 5.402 2.341 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.579 4.740 1.193 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.626 4.945 3.568 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.419 3.645 1.268 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.466 3.850 3.650 1.00 0.00 C ATOM 267 CZ PHE A 22 -2.862 3.199 2.498 1.00 0.00 C ATOM 0 H PHE A 22 -1.305 7.951 -0.143 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.657 8.149 2.754 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.494 6.407 1.493 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.264 6.705 3.204 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.234 5.084 0.229 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.318 5.450 4.472 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.729 3.139 0.366 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.812 3.504 4.613 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.517 2.342 2.559 1.00 0.00 H new ATOM 277 N ILE A 23 0.771 9.305 2.823 1.00 0.00 N ATOM 278 CA ILE A 23 1.775 10.362 2.795 1.00 0.00 C ATOM 279 C ILE A 23 3.171 9.789 2.574 1.00 0.00 C ATOM 280 O ILE A 23 4.012 10.408 1.922 1.00 0.00 O ATOM 281 CB ILE A 23 1.769 11.179 4.100 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.414 11.865 4.291 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.891 12.206 4.087 1.00 0.00 C ATOM 284 CD1 ILE A 23 0.074 12.849 3.194 1.00 0.00 C ATOM 0 H ILE A 23 0.704 8.811 3.713 1.00 0.00 H new ATOM 0 HA ILE A 23 1.518 11.018 1.964 1.00 0.00 H new ATOM 0 HB ILE A 23 1.933 10.501 4.937 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.365 11.104 4.340 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.412 12.386 5.249 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.874 12.776 5.016 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.850 11.696 3.992 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.755 12.883 3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.899 13.296 3.395 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.832 13.631 3.159 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.044 12.330 2.236 1.00 0.00 H new ATOM 296 N LYS A 24 3.410 8.601 3.119 1.00 0.00 N ATOM 297 CA LYS A 24 4.703 7.941 2.980 1.00 0.00 C ATOM 298 C LYS A 24 4.589 6.702 2.097 1.00 0.00 C ATOM 299 O LYS A 24 3.488 6.278 1.744 1.00 0.00 O ATOM 300 CB LYS A 24 5.251 7.552 4.355 1.00 0.00 C ATOM 301 CG LYS A 24 5.948 8.692 5.076 1.00 0.00 C ATOM 302 CD LYS A 24 4.950 9.693 5.634 1.00 0.00 C ATOM 303 CE LYS A 24 4.230 9.141 6.854 1.00 0.00 C ATOM 304 NZ LYS A 24 3.558 10.216 7.635 1.00 0.00 N ATOM 0 H LYS A 24 2.725 8.075 3.661 1.00 0.00 H new ATOM 0 HA LYS A 24 5.391 8.641 2.507 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.431 7.189 4.974 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.952 6.725 4.237 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.556 8.292 5.888 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.626 9.198 4.389 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.468 10.614 5.902 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.221 9.949 4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.490 8.406 6.537 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.944 8.620 7.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.079 9.799 8.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.267 10.905 7.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.858 10.696 7.034 1.00 0.00 H new ATOM 318 N LYS A 25 5.733 6.125 1.744 1.00 0.00 N ATOM 319 CA LYS A 25 5.762 4.933 0.905 1.00 0.00 C ATOM 320 C LYS A 25 5.353 3.698 1.701 1.00 0.00 C ATOM 321 O LYS A 25 4.348 3.056 1.396 1.00 0.00 O ATOM 322 CB LYS A 25 7.160 4.734 0.316 1.00 0.00 C ATOM 323 CG LYS A 25 7.359 5.421 -1.024 1.00 0.00 C ATOM 324 CD LYS A 25 8.378 4.688 -1.880 1.00 0.00 C ATOM 325 CE LYS A 25 8.382 5.208 -3.310 1.00 0.00 C ATOM 326 NZ LYS A 25 7.116 4.880 -4.022 1.00 0.00 N ATOM 0 H LYS A 25 6.653 6.464 2.026 1.00 0.00 H new ATOM 0 HA LYS A 25 5.049 5.072 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.900 5.112 1.022 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.347 3.667 0.199 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.407 5.472 -1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.689 6.447 -0.862 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.371 4.806 -1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.154 3.621 -1.880 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.526 6.288 -3.303 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.225 4.778 -3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.262 4.968 -5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.832 3.906 -3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.368 5.537 -3.721 1.00 0.00 H new ATOM 340 N SER A 26 6.138 3.371 2.722 1.00 0.00 N ATOM 341 CA SER A 26 5.859 2.210 3.560 1.00 0.00 C ATOM 342 C SER A 26 4.358 2.046 3.777 1.00 0.00 C ATOM 343 O SER A 26 3.801 0.973 3.544 1.00 0.00 O ATOM 344 CB SER A 26 6.568 2.346 4.909 1.00 0.00 C ATOM 345 OG SER A 26 7.935 1.986 4.805 1.00 0.00 O ATOM 0 H SER A 26 6.972 3.893 2.989 1.00 0.00 H new ATOM 0 HA SER A 26 6.234 1.324 3.048 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.485 3.373 5.265 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.077 1.712 5.647 1.00 0.00 H new ATOM 0 HG SER A 26 8.366 2.083 5.680 1.00 0.00 H new ATOM 351 N GLN A 27 3.709 3.116 4.223 1.00 0.00 N ATOM 352 CA GLN A 27 2.273 3.091 4.472 1.00 0.00 C ATOM 353 C GLN A 27 1.531 2.439 3.310 1.00 0.00 C ATOM 354 O GLN A 27 0.670 1.581 3.512 1.00 0.00 O ATOM 355 CB GLN A 27 1.747 4.509 4.697 1.00 0.00 C ATOM 356 CG GLN A 27 2.032 5.050 6.088 1.00 0.00 C ATOM 357 CD GLN A 27 1.403 4.210 7.182 1.00 0.00 C ATOM 358 OE1 GLN A 27 0.709 3.230 6.906 1.00 0.00 O ATOM 359 NE2 GLN A 27 1.642 4.588 8.432 1.00 0.00 N ATOM 0 H GLN A 27 4.155 4.012 4.420 1.00 0.00 H new ATOM 0 HA GLN A 27 2.096 2.500 5.370 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.194 5.175 3.959 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.671 4.520 4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.110 5.093 6.243 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.659 6.072 6.160 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.223 5.406 8.615 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.245 4.060 9.209 1.00 0.00 H new ATOM 368 N LEU A 28 1.869 2.851 2.093 1.00 0.00 N ATOM 369 CA LEU A 28 1.234 2.308 0.897 1.00 0.00 C ATOM 370 C LEU A 28 1.720 0.888 0.621 1.00 0.00 C ATOM 371 O LEU A 28 0.926 -0.053 0.577 1.00 0.00 O ATOM 372 CB LEU A 28 1.525 3.202 -0.309 1.00 0.00 C ATOM 373 CG LEU A 28 1.150 2.628 -1.676 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.362 2.577 -1.838 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.780 3.450 -2.791 1.00 0.00 C ATOM 0 H LEU A 28 2.579 3.559 1.908 1.00 0.00 H new ATOM 0 HA LEU A 28 0.158 2.278 1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.993 4.144 -0.174 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.590 3.435 -0.315 1.00 0.00 H new ATOM 0 HG LEU A 28 1.536 1.611 -1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.609 2.166 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.790 1.945 -1.060 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.771 3.584 -1.753 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.502 3.027 -3.756 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.425 4.479 -2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.865 3.434 -2.686 1.00 0.00 H new ATOM 387 N HIS A 29 3.028 0.741 0.436 1.00 0.00 N ATOM 388 CA HIS A 29 3.619 -0.565 0.167 1.00 0.00 C ATOM 389 C HIS A 29 2.951 -1.649 1.008 1.00 0.00 C ATOM 390 O HIS A 29 2.481 -2.657 0.480 1.00 0.00 O ATOM 391 CB HIS A 29 5.121 -0.537 0.452 1.00 0.00 C ATOM 392 CG HIS A 29 5.939 -0.032 -0.696 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.202 0.502 -0.544 1.00 0.00 N ATOM 394 CD2 HIS A 29 5.670 0.016 -2.022 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.672 0.858 -1.726 1.00 0.00 C ATOM 396 NE2 HIS A 29 6.762 0.574 -2.640 1.00 0.00 N ATOM 0 H HIS A 29 3.698 1.509 0.467 1.00 0.00 H new ATOM 0 HA HIS A 29 3.460 -0.797 -0.886 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.305 0.092 1.323 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.453 -1.543 0.709 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.765 -0.322 -2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.637 1.305 -1.913 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.855 0.742 -3.642 1.00 0.00 H new ATOM 404 N VAL A 30 2.911 -1.434 2.319 1.00 0.00 N ATOM 405 CA VAL A 30 2.300 -2.391 3.233 1.00 0.00 C ATOM 406 C VAL A 30 0.850 -2.667 2.851 1.00 0.00 C ATOM 407 O VAL A 30 0.394 -3.810 2.885 1.00 0.00 O ATOM 408 CB VAL A 30 2.349 -1.889 4.688 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.602 -2.842 5.608 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.791 -1.716 5.143 1.00 0.00 C ATOM 0 H VAL A 30 3.295 -0.605 2.772 1.00 0.00 H new ATOM 0 HA VAL A 30 2.875 -3.313 3.156 1.00 0.00 H new ATOM 0 HB VAL A 30 1.857 -0.917 4.735 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.648 -2.470 6.632 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.561 -2.910 5.293 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.061 -3.829 5.560 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.807 -1.361 6.173 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.309 -2.673 5.081 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.291 -0.990 4.501 1.00 0.00 H new ATOM 420 N HIS A 31 0.129 -1.611 2.486 1.00 0.00 N ATOM 421 CA HIS A 31 -1.271 -1.739 2.096 1.00 0.00 C ATOM 422 C HIS A 31 -1.405 -2.556 0.814 1.00 0.00 C ATOM 423 O HIS A 31 -2.072 -3.590 0.794 1.00 0.00 O ATOM 424 CB HIS A 31 -1.896 -0.357 1.902 1.00 0.00 C ATOM 425 CG HIS A 31 -3.120 -0.370 1.039 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.391 -0.563 1.537 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.262 -0.209 -0.298 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.262 -0.523 0.544 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.602 -0.309 -0.580 1.00 0.00 N ATOM 0 H HIS A 31 0.491 -0.658 2.452 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.800 -2.260 2.895 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.153 0.057 2.877 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.156 0.309 1.458 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.469 -0.034 -1.010 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.331 -0.645 0.636 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.020 -0.231 -1.507 1.00 0.00 H new ATOM 437 N GLN A 32 -0.768 -2.083 -0.252 1.00 0.00 N ATOM 438 CA GLN A 32 -0.819 -2.769 -1.538 1.00 0.00 C ATOM 439 C GLN A 32 -0.766 -4.282 -1.350 1.00 0.00 C ATOM 440 O GLN A 32 -1.261 -5.039 -2.185 1.00 0.00 O ATOM 441 CB GLN A 32 0.338 -2.314 -2.429 1.00 0.00 C ATOM 442 CG GLN A 32 0.419 -0.805 -2.596 1.00 0.00 C ATOM 443 CD GLN A 32 1.057 -0.397 -3.909 1.00 0.00 C ATOM 444 OE1 GLN A 32 2.232 -0.673 -4.154 1.00 0.00 O ATOM 445 NE2 GLN A 32 0.284 0.265 -4.763 1.00 0.00 N ATOM 0 H GLN A 32 -0.211 -1.228 -0.251 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.762 -2.513 -2.020 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.275 -2.675 -2.006 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.233 -2.775 -3.411 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.584 -0.382 -2.537 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.992 -0.382 -1.771 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.684 0.473 -4.519 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.659 0.566 -5.663 1.00 0.00 H new ATOM 454 N ARG A 33 -0.162 -4.715 -0.248 1.00 0.00 N ATOM 455 CA ARG A 33 -0.043 -6.138 0.049 1.00 0.00 C ATOM 456 C ARG A 33 -1.350 -6.866 -0.247 1.00 0.00 C ATOM 457 O ARG A 33 -1.363 -7.881 -0.943 1.00 0.00 O ATOM 458 CB ARG A 33 0.349 -6.344 1.513 1.00 0.00 C ATOM 459 CG ARG A 33 1.754 -5.866 1.841 1.00 0.00 C ATOM 460 CD ARG A 33 2.783 -6.961 1.610 1.00 0.00 C ATOM 461 NE ARG A 33 3.286 -6.960 0.239 1.00 0.00 N ATOM 462 CZ ARG A 33 4.284 -6.188 -0.177 1.00 0.00 C ATOM 463 NH1 ARG A 33 4.883 -5.360 0.668 1.00 0.00 N ATOM 464 NH2 ARG A 33 4.685 -6.243 -1.441 1.00 0.00 N ATOM 0 H ARG A 33 0.252 -4.101 0.454 1.00 0.00 H new ATOM 0 HA ARG A 33 0.736 -6.553 -0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.363 -5.817 2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.269 -7.404 1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.998 -5.000 1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.795 -5.540 2.880 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.615 -6.828 2.301 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.337 -7.930 1.831 1.00 0.00 H new ATOM 0 HE ARG A 33 2.847 -7.586 -0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.578 -5.315 1.640 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.649 -4.769 0.346 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.227 -6.878 -2.094 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.451 -5.650 -1.759 1.00 0.00 H new ATOM 478 N ILE A 34 -2.448 -6.341 0.288 1.00 0.00 N ATOM 479 CA ILE A 34 -3.760 -6.941 0.081 1.00 0.00 C ATOM 480 C ILE A 34 -4.077 -7.071 -1.405 1.00 0.00 C ATOM 481 O ILE A 34 -4.791 -7.984 -1.821 1.00 0.00 O ATOM 482 CB ILE A 34 -4.869 -6.117 0.761 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.873 -4.684 0.222 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.682 -6.120 2.271 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.241 -4.038 0.233 1.00 0.00 C ATOM 0 H ILE A 34 -2.454 -5.502 0.868 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.728 -7.933 0.531 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.832 -6.574 0.533 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.189 -4.079 0.817 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.490 -4.687 -0.798 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.474 -5.533 2.737 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.724 -7.144 2.641 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.714 -5.684 2.519 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.168 -3.025 -0.162 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.923 -4.621 -0.386 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.618 -4.003 1.255 1.00 0.00 H new ATOM 497 N HIS A 35 -3.539 -6.153 -2.202 1.00 0.00 N ATOM 498 CA HIS A 35 -3.763 -6.166 -3.643 1.00 0.00 C ATOM 499 C HIS A 35 -2.864 -7.195 -4.323 1.00 0.00 C ATOM 500 O HIS A 35 -3.345 -8.112 -4.990 1.00 0.00 O ATOM 501 CB HIS A 35 -3.506 -4.779 -4.233 1.00 0.00 C ATOM 502 CG HIS A 35 -4.558 -3.774 -3.879 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.909 -4.037 -3.963 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.452 -2.499 -3.435 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.588 -2.967 -3.589 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.727 -2.020 -3.263 1.00 0.00 N ATOM 0 H HIS A 35 -2.945 -5.391 -1.874 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.802 -6.442 -3.822 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.538 -4.418 -3.884 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.443 -4.861 -5.318 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.535 -1.959 -3.251 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.664 -2.881 -3.556 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.970 -1.085 -2.936 1.00 0.00 H new